CAS号:62596-29-6-桑辛素 - Morusin-科华智慧

1. 主信息

英文名:	Morusin
中文名:	桑辛素
CAS编号:	62596-29-6
化学分子式：	C₂₅H₂₄O₆
化学分子量：	420.5 g/mol
SMILES：	CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C
来源：	桑海南大风子鸡桑
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	morusin

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	700	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 55 58 0 0 0 0 0 0 0999 V2000 -5.0953 0.0551 -0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 0.5898 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -3.7428 0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 -3.4124 0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 0.7728 -1.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 3.8858 0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 1.4698 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 0.3835 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.2172 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 -0.4211 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -1.5956 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 2.3203 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 1.8198 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -1.2866 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9958 1.6251 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2407 1.9266 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -2.2045 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 0.0243 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 -1.8025 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -2.3925 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -1.9312 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 1.0308 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -2.3489 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 1.3674 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 1.6568 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 -1.9804 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 2.3262 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 2.6154 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 2.9501 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -2.4368 -2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 -1.0473 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 3.3921 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 2.4665 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 1.0239 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2593 2.6676 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3546 1.2621 -2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7773 1.7821 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5151 2.9827 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1611 1.3308 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 -2.4200 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 -1.2797 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 -2.8283 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -3.0422 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 1.4078 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -4.0472 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 2.5821 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 3.0978 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -1.5807 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -3.1271 -2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 -2.9547 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 -0.5432 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -1.5969 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 -0.2535 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 0.1526 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 3.9918 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 3 45 1 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 54 1 0 0 0 0 6 29 1 0 0 0 0 6 55 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

4.2 InChl

InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3

4.3 InChlKey

XFFOMNJIDRDDLQ-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -4 0 0
M  V30 2 C 0.866025 -4.5 0 0
M  V30 3 C 6.43929e-15 -4 0 0
M  V30 4 C 3.33067e-15 -3 0 0
M  V30 5 C -0.866025 -2.5 0 0
M  V30 6 C -0.866025 -1.5 0 0
M  V30 7 O -1.73205 -1 0 0
M  V30 8 C -2.59808 -1.5 0 0
M  V30 9 C -2.59808 -2.5 0 0
M  V30 10 C -1.73205 -3 0 0
M  V30 11 O -1.73205 -4 0 0
M  V30 12 C -3.4641 -3 0 0
M  V30 13 C -4.33013 -2.5 0 0
M  V30 14 C -4.33013 -1.5 0 0
M  V30 15 C -3.4641 -1 0 0
M  V30 16 C -3.4641 -4.66294e-15 0 0
M  V30 17 C -4.33013 0.5 0 0
M  V30 18 C -5.19615 -3.9968e-15 0 0
M  V30 19 O -5.19615 -1 0 0
M  V30 20 C -6.19615 -3.9968e-15 0 0
M  V30 21 C -5.69615 0.866025 0 0
M  V30 22 O -3.4641 -4 0 0
M  V30 23 C 1.16573e-15 -1 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 1.73205 -1 0 0
M  V30 26 C 1.73205 9.99201e-16 0 0
M  V30 27 C 0.866025 0.5 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 O 2.59808 0.5 0 0
M  V30 30 O 0.866025 -2.5 0 0
M  V30 31 C 0.866025 -5.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 31
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 23
M  V30 10 1 7 8
M  V30 11 1 8 15
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 12
M  V30 15 2 10 11
M  V30 16 2 12 13
M  V30 17 1 12 22
M  V30 18 1 13 14
M  V30 19 1 14 19
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 18 20
M  V30 26 1 18 21
M  V30 27 1 23 28
M  V30 28 2 23 24
M  V30 29 1 24 25
M  V30 30 1 24 30
M  V30 31 2 25 26
M  V30 32 1 26 27
M  V30 33 1 26 29
M  V30 34 2 27 28
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
败酱	Whiteflower Patrinia Equivalent plant: Patrinia sc	Patrinia villosa
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
大风子	Hydnocarpi Anthelminticae Semen	-
甘草	Root of Ural Licorice	Radix Glycyrrhizae
莫罗氏忍冬	Morrow Honeysuckle	Lonicera morrowii
木棉花	Flower of Common Bombax	Flos Gossampini
木通	Akebia, Clematis stem	Caulis Aristolochiae seu Clematis
闹羊花	Yellow Azalea Flower	Flos Rhododendri Mollis
桑白皮	Cortex Mori	-
桑叶	Mulberry Leaf	Folium Mori

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7. 相关靶点

基因靶点	靶点位置	参考文献
CEBPB	20q13.13	26538209
PPARG	3p25.2	26538209

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8. 相关疾病

疾病名称

疾病类型

参考文献

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